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On the formation of cementitious C–S–H nanoparticles

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Journal of Computer-Aided Materials Design

Abstract

This work explores from a theoretical viewpoint the underlying growth mechanisms which govern the formation of the most important hydration product present in cementitious environments, the so called C–S–H (calcium–silicate–hydrate) gel. Aiming at identifying the basic building blocks which make up the cementitious C–S–H gel, we have performed ab-initio calculations at the Hartree Fock (HF) level. Two different growth mechanisms have been identified depending on the amount of Si and Ca ions, which naturally lead to the appearance of tobermorite-like and jennite-like nano-crystals.

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Authors and Affiliations

  1. Labein Centro Tecnológico, C/Geldo Ed. 700, Parque Tecnológico de Bizkaia, 48160, Derio, Bizkaia, Spain

    H. Manzano & J. S. Dolado

  2. Departamento de Física de Materiales, Facultad de Químicas, Universidad del País Vasco, Unidad de Física de Materiales, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC), P.O. Box 1072, 20018, San Sebastian/Donostia, Spain

    A. Ayuela

  3. Nanostructured and Eco-efficient Materials for Construction Unit, Associated Unit LABEIN-Tecnalia/CSIC, 48160, Derio, Bizkaia, Spain

    J. S. Dolado

Authors
  1. H. Manzano
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  2. A. Ayuela
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  3. J. S. Dolado
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Correspondence to J. S. Dolado.

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Manzano, H., Ayuela, A. & Dolado, J.S. On the formation of cementitious C–S–H nanoparticles. J Computer-Aided Mater Des 14, 45–51 (2007). https://doi.org/10.1007/s10820-006-9030-0

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  • DOI: https://doi.org/10.1007/s10820-006-9030-0

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